5,8-dimethylquinoline-2-carboxylic acid

• ChemBase ID: 236956
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c2c(ccc1C(=O)O)c(ccc2C)C
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(C)ccc2C
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-8(2)11-9(7)5-6-10(13-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: DFGDXKUTIPXHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethylquinoline-2-carboxylic acid
• IUPAC Traditional name: 5,8-dimethylquinoline-2-carboxylic acid
• Synonyms: 5,8-dimethylquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD11108697
• PubChem SID: 164292866
• PubChem CID: 33746403

CALCULATED PROPERTIES

• Acid pKa: 1.1949327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3487747
• LogD (pH = 7.4): -0.033271994
• Log P: 1.7327435
• Molar Refractivity: 56.9459 cm^3
• Polarizability: 22.808802 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%